Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

Fawei Zheng, Ping Zhang*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

11 引用 (Scopus)

摘要

The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g. inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.

源语言英语
页(从-至)218-223
页数6
期刊Computational Materials Science
125
DOI
出版状态已出版 - 1 12月 2016
已对外发布

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